N-[5-[2-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(methylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]ethyl]-2-pyridinyl]prop-2-enamide;N-[6-[2-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(methylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]ethyl]-3-pyridinyl]prop-2-enamide

C56H50Cl4N14O6 — CID 163752530

About N-[5-[2-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(methylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]ethyl]-2-pyridinyl]prop-2-enamide;N-[6-[2-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(methylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]ethyl]-3-pyridinyl]prop-2-enamide

N-[5-[2-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(methylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]ethyl]-2-pyridinyl]prop-2-enamide;N-[6-[2-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(methylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]ethyl]-3-pyridinyl]prop-2-enamide (PubChem CID 163752530) has the molecular formula C56H50Cl4N14O6 and a molecular weight of 1156.92 g/mol. Its IUPAC name is N-[5-[2-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(methylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]ethyl]-2-pyridinyl]prop-2-enamide;N-[6-[2-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(methylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]ethyl]-3-pyridinyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[2-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(methylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]ethyl]-2-pyridinyl]prop-2-enamide;N-[6-[2-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(methylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]ethyl]-3-pyridinyl]prop-2-enamide
• PubChem CID: 163752530
• Molecular Formula: C56H50Cl4N14O6
• Molecular Weight: 1156.92 g/mol
• Exact Mass: 1154.28
• IUPAC Name: N-[5-[2-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(methylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]ethyl]-2-pyridinyl]prop-2-enamide;N-[6-[2-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(methylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]ethyl]-3-pyridinyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccc(CCc2cn3c(n2)c(-c2c(Cl)c(OC)cc(OC)c2Cl)cc2cnc(NC)nc23)cn1.C=CC(=O)Nc1ccc(CCc2cn3c(n2)c(-c2c(Cl)c(OC)cc(OC)c2Cl)cc2cnc(NC)nc23)nc1
• InChI: InChI=1S/2C28H25Cl2N7O3/c1-5-22(38)34-17-8-6-16(32-13-17)7-9-18-14-37-26-15(12-33-28(31-2)36-26)10-19(27(37)35-18)23-24(29)20(39-3)11-21(40-4)25(23)30;1-5-22(38)35-21-9-7-15(12-32-21)6-8-17-14-37-26-16(13-33-28(31-2)36-26)10-18(27(37)34-17)23-24(29)19(39-3)11-20(40-4)25(23)30/h5-6,8,10-14H,1,7,9H2,2-4H3,(H,34,38)(H,31,33,36);5,7,9-14H,1,6,8H2,2-4H3,(H,31,33,36)(H,32,35,38)
• InChIKey: LRFMMQJRARXOTD-UHFFFAOYSA-N
• XLogP: 11.23
• TPSA: 231.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1156.92
LogP ≤ 5	11.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(methylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]ethyl]-2-pyridinyl]prop-2-enamide;N-[6-[2-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(methylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]ethyl]-3-pyridinyl]prop-2-enamide?

The IUPAC name of N-[5-[2-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(methylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]ethyl]-2-pyridinyl]prop-2-enamide;N-[6-[2-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(methylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]ethyl]-3-pyridinyl]prop-2-enamide (CID 163752530) is N-[5-[2-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(methylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]ethyl]-2-pyridinyl]prop-2-enamide;N-[6-[2-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(methylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]ethyl]-3-pyridinyl]prop-2-enamide.

What is the SMILES notation for N-[5-[2-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(methylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]ethyl]-2-pyridinyl]prop-2-enamide;N-[6-[2-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(methylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]ethyl]-3-pyridinyl]prop-2-enamide?

The canonical SMILES for N-[5-[2-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(methylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]ethyl]-2-pyridinyl]prop-2-enamide;N-[6-[2-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(methylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]ethyl]-3-pyridinyl]prop-2-enamide is C=CC(=O)Nc1ccc(CCc2cn3c(n2)c(-c2c(Cl)c(OC)cc(OC)c2Cl)cc2cnc(NC)nc23)cn1.C=CC(=O)Nc1ccc(CCc2cn3c(n2)c(-c2c(Cl)c(OC)cc(OC)c2Cl)cc2cnc(NC)nc23)nc1.

What is the InChIKey of N-[5-[2-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(methylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]ethyl]-2-pyridinyl]prop-2-enamide;N-[6-[2-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(methylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]ethyl]-3-pyridinyl]prop-2-enamide?

The InChIKey is LRFMMQJRARXOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H25Cl2N7O3/c1-5-22(38)34-17-8-6-16(32-13-17)7-9-18-14-37-26-15(12-33-28(31-2)36-26)10-19(27(37)35-18)23-24(29)20(39-3)11-21(40-4)25(23)30;1-5-22(38)35-21-9-7-15(12-32-21)6-8-17-14-37-26-16(13-33-28(31-2)36-26)10-18(27(37)34-17)23-24(29)19(39-3)11-20(40-4)25(23)30/h5-6,8,10-14H,1,7,9H2,2-4H3,(H,34,38)(H,31,33,36);5,7,9-14H,1,6,8H2,2-4H3,(H,31,33,36)(H,32,35,38).

What are the key properties of N-[5-[2-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(methylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]ethyl]-2-pyridinyl]prop-2-enamide;N-[6-[2-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(methylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]ethyl]-3-pyridinyl]prop-2-enamide?

N-[5-[2-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(methylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]ethyl]-2-pyridinyl]prop-2-enamide;N-[6-[2-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(methylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]ethyl]-3-pyridinyl]prop-2-enamide has a molecular weight of 1156.92 g/mol, XLogP of 11.23, 18 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(methylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]ethyl]-2-pyridinyl]prop-2-enamide;N-[6-[2-[7-(2,6-dichloro-3,5-dimethoxyphenyl)-12-(methylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-4-yl]ethyl]-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 163752530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).